I installed Intel ifort12 (l_fcompxe_2011.1.107) on my machine and started some tests.
Yes, when compiling lstart with defaults it crashes with forrtl: severe (71): integer divide by zero Image PC Routine Line Source lstart 00000000004A0088 Unknown Unknown Unknown Even nicer, -traceback does not give any linenumber information. However, using -O1 (or -C) it works ! FOPT = -FR -O1 -w -DINTEL_VML -traceback It seems that Intel has created another buggy compiler version..... PS: If somebody has already played with good compiler/linker options using ifort version 12, I would appreciate if you send me your options. Am 23.02.2011 12:43, schrieb C?sar de la Fuente: > Dear sir, > > The line you mentioned for solving the problem of lstart by using ifort(12) > + gcc was already included in the "insld.f" file, at around the line 114 of > the file: > > ... > BAR(10)=BAR1 > norb=10 > ! iex=5 > DVC=137.0359895 > IF(.NOT.RELA) DVC=1.E30 > ! > ! > ... > > Then, I am still having problems with lstart in TiC example, even including > DVC=137.0359895 > at the line 57 > > .... > IF (NSTOP.EQ.0) GO TO 2 > 1 CONTINUE > JSPIN=2 > DVC=137.0359895 ! add this line > DSAL=DVC+DVC > ... > > as you suggested in your last email. > > This is the warning I ve obtained after doing some small modifications to > print out additional values: > > WARNING: R0 for atom 1 Z= 22.00 too big, dr1: 0.0001000 NP0= 781 RMTT = > 1.57000 > > (NOTICE THAT dr1=0.000100 is> 0.000051 in the line 139 of insld.f, so for > atoms with Z>18 the warning message should appear always, as it occurs for > Ti.) > > forrtl: severe (71): integer divide by zero > Image PC Routine Line Source > > lstart 080C2149 Unknown Unknown Unknown > lstart 0805623C MAIN__ 136 lstart.f > lstart 08049FA4 Unknown Unknown Unknown > libc.so.6 4008BBD6 Unknown Unknown Unknown > lstart 08049EB1 Unknown Unknown Unknown > 0.0u 0.0s 0:00.00 0.0% 0+0k 0+72io 0pf+0w > error: command /usr/local/wien2k/lstart lstart.def failed > > However the problem should be in other place of insld.f > I cannot debug properly the lstart program by using the intel compiler, so I > would appreciate any support. > > Sorry, but I cannot access to the messages of Mailing list where this > problem was fixed. > > Thanks anyway, > Cesar > > -----Mensaje original----- > De: wien-bounces at zeus.theochem.tuwien.ac.at > [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] En nombre de Peter Blaha > Enviado el: domingo, 20 de febrero de 2011 8:52 > Para: A Mailing list for WIEN2k users > Asunto: Re: [Wien] A problem with icc and wien2k > > If I remember correctly, the lstart problem with ifort12 was discussed > and solved before. > > I guess it concerns insld.f where one must add an initilization of DVC. > > .... > IF (NSTOP.EQ.0) GO TO 2 > 1 CONTINUE > JSPIN=2 > DVC=137.0359895 ! add this line > DSAL=DVC+DVC > ... > > > Am 19.02.2011 19:27, schrieb EGUCHI Gaku: >> Hello, >> >> I'm also in the same trouble with x lstart even in using ifort (v12)+gcc: >> ------------------------------------------------ >> SELECT XCPOT: >> recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96) >> 5: LSDA >> 11: WC-GGA (Wu-Cohen 2006) >> 19: PBEsol-GGA (Perdew etal. 2008) >> SELECT ENERGY to separate core and valence states: >> recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere) >> ALTERNATIVELY: specify charge localization >> (between 0.97 and 1.0) to select core state >> forrtl: severe (71): integer divide by zero >> Image PC Routine Line Source >> lstart 080C2158 Unknown Unknown Unknown >> lstart 080561CC MAIN__ 136 lstart.f >> lstart 08049FA4 Unknown Unknown Unknown >> libc.so.6 4008DBD6 Unknown Unknown Unknown >> lstart 08049EB1 Unknown Unknown Unknown >> 0.008u 0.004s 0:00.01 0.0% 0+0k 0+0io 0pf+0w >> error: command /home/gaku/WIEN2k/lstart lstart.def failed >> ---------------------------------------------- >> >> This case I tried with pure sodium crystal and .inst file looks no > problem: >> ---------------------------------------------- >> Na >> Ne 1 >> 3,-1,0.5 N >> 3,-1,0.5 N >> **** >> **** END of input (instgen_lapw) >> ---------------------------------------------- >> >> I also tried with TiC that came across the same problem. >> >> For the trouble relating to SRC_vecpratt is removed by changing icc for >> gcc. >> I'd very happy if someone knows how to solve the trouble. >> >> Best, >> G. Eguchi >> >> >> >> (11/02/19 19:13), C?sar de la Fuente wrote: >>> Everything works fine by using gcc instead icc (12.0). >>> >>> Thanks. >>> C?sar >>> -----Mensaje original----- >>> De: wien-bounces at zeus.theochem.tuwien.ac.at >>> [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] En nombre de Gerhard >>> Fecher >>> Enviado el: s?bado, 19 de febrero de 2011 10:37 >>> Para: A Mailing list for WIEN2k users >>> Asunto: Re: [Wien] A problem with icc and wien2k >>> >>> As Info: >>> the overoptimization bug is removed since ifort 11.1.070 >>> >>> Ciao >>> Gerhard >>> >>> ==================================== >>> Dr. Gerhard H. Fecher >>> Institut of Inorganic and Analytical Chemistry >>> Johannes Gutenberg - University >>> 55099 Mainz >>> ________________________________________ >>> Von: wien-bounces at zeus.theochem.tuwien.ac.at >>> [wien-bounces at zeus.theochem.tuwien.ac.at]" im Auftrag von >>> "Laurence Marks [L-marks at northwestern.edu] >>> Gesendet: Freitag, 18. Februar 2011 14:54 >>> Bis: A Mailing list for WIEN2k users >>> Betreff: Re: [Wien] A problem with icc and wien2k >>> >>> I would check by hand your files (not using w2web). With some versions >>> of ifort/icc there are compiler bugs with overoptimization in sgroup >>> and/or symmetry. I would recommend using gcc rather than icc (the >>> difference in execution speed is neglegable, as the important code is >>> all fortran) then check the mailing list archive for the >>> overoptimization bug, I don't remember where it is. >>> >>> >>> 2011/2/18 C?sar de la Fuente<cesar at unizar.es>: >>>> That is quite strange because I use to follow the instructions of the >>> novel >>>> wien2k version for TiC example, just to see the difference with other >>>> versions (and to check the new installed software). I never had this bug >>> in >>>> previous versions but I do not find any differences between the >>>> StructGen >>>> soft in wien2k_10 with respect to older versions. However, lstart starts >>> to >>>> show me this error, as least respect to TiC example. I guess, it >>>> should be >>>> something related with the way ?StructGen? and w2web handle the initial >>>> configuration files during initialization process. >>>> >>>> >>>> >>>> Anyway thanks for your comments. >>>> >>>> C?sar de la Fuente. >>>> >>>> De: wien-bounces at zeus.theochem.tuwien.ac.at >>>> [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] En nombre de Laurence >>> Marks >>>> Enviado el: viernes, 18 de febrero de 2011 13:19 >>>> Para: A Mailing list for WIEN2k users >>>> Asunto: Re: [Wien] A problem with icc and wien2k >>>> >>>> >>>> >>>> There is no connection between the compilation warning and your lstart >>>> error. Almost certainly you have an error in your struct file >>>> although it >>>> could be in the inst file. >>>> >>>> On Feb 18, 2011 5:30 AM, "C?sar de la Fuente"<cesar at unizar.es> wrote: >>>>> To whom may concern, >>>>> >>>>> After a successful installation of wien2k v.10 by using ifort and icc >>>>> v.12.0 >>>>> and mkl 10.3 time ago, I have had re-installing again wien2k soft and >>>>> intel >>>>> compilers. But now I cannot avoid the next problem never seen before in >>>>> the >>>>> SRC_vectpratt programs (please see the " compile_SRC_vecpratt.txt" >>>>> attached). >>>>> >>>>> It only seems a warning not a real error!. However, when I execute the >>>>> TiC-example of the Wien2k-guide (just to calibrate the software >>>>> installation) I cannot pass-through the initialization process, as >>> usually >>>>> done. >>>>> >>>>> As expected, it stops at x lstart program showing me up the next >>>>> warning: >>>>> >>>>> >>> > -------------------------------------------------------------------------- >>> >>>>> Invalid null command. >>>>> SELECT XCPOT: >>>>> recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96) >>>>> 5: LSDA >>>>> 11: WC-GGA (Wu-Cohen 2006) >>>>> 19: PBEsol-GGA (Perdew etal. 2008) >>>>> >>>>> SELECT ENERGY to separate core and valence states: >>>>> recommended: -6.0 Ry (check how much core charge leaks out of >>>>> MT-sphere) >>>>> ALTERNATIVELY: specify charge localization >>>>> (between 0.97 and 1.0) to select core state >>>>> >>>>> >>>>> WARNING: R0 for atom 1 Z= 22.00 too big >>>>> >>>>> forrtl: severe (71): integer divide by zero >>>>> Image PC Routine Line Source >>>>> >>>>> lstart 080C20C9 Unknown Unknown Unknown >>>>> >>>>> lstart 080561BC MAIN__ 136 lstart.f >>>>> lstart 08049FA4 Unknown Unknown Unknown >>>>> libc.so.6 4008BBD6 Unknown Unknown Unknown >>>>> lstart 08049EB1 Unknown Unknown Unknown >>>>> >>>>> 0.0u 0.0s 0:00.03 0.0% 0+0k 8+72io 0pf+0w >>>>> error: command /usr/local/wien2k/lstart lstart.def failed >>>>> >>> > -------------------------------------------------------------------------- >>> >>>>> So, the previous compiling warning must be a real error and >>>>> apparently it >>>>> affects to icc configuration and specifically to W2kutils.c program. >>>>> >>>>> Any idea about how fix the problem by using the icc compiler? >>>>> I ve sourced all variables compilers. >>>>> I do not know if it works with other c-compiler but first I would >>>>> like to >>>>> use icc. >>>>> >>>>> Thanks for any comments. >>>>> Sincerely, >>>>> C?sar de la Fuente. >>>>> >>>>> >>>> _______________________________________________ >>>> Wien mailing list >>>> Wien at zeus.theochem.tuwien.ac.at >>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>>> >>>> >>> >>> >>> -- >>> Laurence Marks >>> Department of Materials Science and Engineering >>> MSE Rm 2036 Cook Hall >>> 2220 N Campus Drive >>> Northwestern University >>> Evanston, IL 60208, USA >>> Tel: (847) 491-3996 Fax: (847) 491-7820 >>> email: L-marks at northwestern dot edu >>> Web: www.numis.northwestern.edu >>> Chair, Commission on Electron Crystallography of IUCR >>> www.numis.northwestern.edu/ >>> Electron crystallography is the branch of science that uses electron >>> scattering and imaging to study the structure of matter. >>> _______________________________________________ >>> Wien mailing list >>> Wien at zeus.theochem.tuwien.ac.at >>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>> _______________________________________________ >>> Wien mailing list >>> Wien at zeus.theochem.tuwien.ac.at >>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>> >>> _______________________________________________ >>> Wien mailing list >>> Wien at zeus.theochem.tuwien.ac.at >>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>> >>> >> >> > -- P.Blaha -------------------------------------------------------------------------- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/ --------------------------------------------------------------------------